19 compounds in matrix
92 best compound-target hits listed
21 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T01 | T02 | T03 | T04 | T06 | T07 | T08 | T09 | T10 | T11 | T12 | T13 | T14 | T15 | T16 | T17 | T18 | T19 | T20 | T21 | T22 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_29 | 0.953 | 0.858 | 2 | 0.95 | 0.76 | |||||||||||||||||||
| OHD_MAC_28 | 0.951 | 0.855 | 6 | 0.83 | 0.95 | 0.93 | 0.78 | 0.76 | 0.87 | |||||||||||||||
| OHD_MAC_28 | 0.945 | 0.861 | 8 | 0.82 | 0.90 | 0.90 | 0.80 | 0.90 | 0.88 | 0.75 | 0.94 | |||||||||||||
| OHD_MAC_22 | 0.943 | 0.889 | 4 | 0.85 | 0.94 | 0.85 | 0.92 | |||||||||||||||||
| OHD_MAC_24 | 0.942 | 0.856 | 5 | 0.81 | 0.82 | 0.82 | 0.88 | 0.94 | ||||||||||||||||
| OHD_MAC_2 | 0.938 | 0.852 | 6 | 0.83 | 0.84 | 0.80 | 0.94 | 0.88 | 0.83 | |||||||||||||||
| OHD_MAC_25 | 0.936 | 0.936 | 1 | 0.94 | ||||||||||||||||||||
| OHD_MAC_21 | 0.935 | 0.852 | 7 | 0.84 | 0.74 | 0.93 | 0.94 | 0.87 | 0.75 | 0.91 | ||||||||||||||
| OHD_MAC_2 | 0.932 | 0.857 | 7 | 0.82 | 0.90 | 0.79 | 0.80 | 0.93 | 0.83 | 0.92 | ||||||||||||||
| OHD_MAC_20 | 0.922 | 0.855 | 5 | 0.85 | 0.83 | 0.81 | 0.92 | 0.85 | ||||||||||||||||
| OHD_MAC_23 | 0.918 | 0.842 | 3 | 0.77 | 0.83 | 0.92 | ||||||||||||||||||
| OHD_MAC_29 | 0.917 | 0.832 | 12 | 0.79 | 0.79 | 0.82 | 0.77 | 0.91 | 0.87 | 0.80 | 0.82 | 0.72 | 0.92 | 0.91 | 0.86 | |||||||||
| OHD_MAC_27 | 0.912 | 0.856 | 6 | 0.85 | 0.78 | 0.91 | 0.90 | 0.87 | 0.82 | |||||||||||||||
| OHD_MAC_26 | 0.892 | 0.829 | 7 | 0.83 | 0.86 | 0.86 | 0.89 | 0.79 | 0.81 | 0.77 | ||||||||||||||
| OHD_MAC_26 | 0.889 | 0.874 | 3 | 0.88 | 0.85 | 0.89 | ||||||||||||||||||
| OHD_MAC_23 | 0.881 | 0.838 | 4 | 0.83 | 0.83 | 0.88 | 0.81 | |||||||||||||||||
| OHD_MAC_21 | 0.867 | 0.823 | 3 | 0.84 | 0.87 | 0.76 | ||||||||||||||||||
| OHD_MAC_25 | 0.807 | 0.801 | 2 | 0.81 | 0.80 | |||||||||||||||||||
| OHD_MAC_24 | 0.804 | 0.804 | 1 | 0.80 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_MAC_29 | T12 native IFP available |
T12 selection_import_t12 |
0.953 | 1.000 | 0.866 | native_similarity | final_rank_score | -25.3299 | -1.06409 | 18 | 14 | Pose |
| OHD_MAC_28 | T10 native IFP available |
T10 selection_import_t10 |
0.951 | 1.000 | 0.860 | native_similarity | final_rank_score | -23.6684 | -0.942594 | 18 | 9 | Pose |
| OHD_MAC_28 | T21 native IFP available |
T21 selection_import_t21 |
0.945 | 1.000 | 0.842 | native_similarity | final_rank_score | -21.8457 | -0.896861 | 18 | 13 | Pose |
| OHD_MAC_22 | T06 native IFP available |
T06 selection_import_t06 |
0.943 | 1.000 | 0.839 | native_similarity | final_rank_score | -21.8293 | -1.14475 | 19 | 8 | Pose |
| OHD_MAC_24 | T17 native IFP available |
T17 selection_import_t17 |
0.942 | 1.000 | 0.834 | native_similarity | final_rank_score | -15.6996 | -0.637738 | 16 | 6 | Pose |
| OHD_MAC_2 | T10 native IFP available |
T10 selection_import_t10 |
0.938 | 1.000 | 0.822 | native_similarity | final_rank_score | -20.1859 | -0.822233 | 19 | 12 | Pose |
| OHD_MAC_25 | T12 native IFP available |
T12 selection_import_t12 |
0.936 | 1.000 | 0.817 | native_similarity | final_rank_score | -24.6479 | -0.801466 | 18 | 10 | Pose |
| OHD_MAC_21 | T12 native IFP available |
T12 selection_import_t12 |
0.935 | 1.000 | 0.816 | native_similarity | final_rank_score | -25.2784 | -1.03614 | 18 | 13 | Pose |
| OHD_MAC_2 | T17 native IFP available |
T17 selection_import_t17 |
0.932 | 1.000 | 0.807 | native_similarity | final_rank_score | -21.3242 | -0.77347 | 18 | 12 | Pose |
| OHD_MAC_28 | T12 native IFP available |
T12 selection_import_t12 |
0.932 | 1.000 | 0.806 | native_similarity | final_rank_score | -29.0268 | -1.07715 | 18 | 11 | Pose |
| OHD_MAC_21 | T10 native IFP available |
T10 selection_import_t10 |
0.930 | 1.000 | 0.801 | native_similarity | final_rank_score | -21.8567 | -0.824304 | 18 | 11 | Pose |
| OHD_MAC_2 | T21 native IFP available |
T21 selection_import_t21 |
0.923 | 1.000 | 0.781 | native_similarity | final_rank_score | -21.2247 | -0.805784 | 19 | 10 | Pose |
| OHD_MAC_20 | T12 native IFP available |
T12 selection_import_t12 |
0.922 | 1.000 | 0.777 | native_similarity | final_rank_score | -20.6034 | -0.756558 | 20 | 16 | Pose |
| OHD_MAC_23 | T12 native IFP available |
T12 selection_import_t12 |
0.918 | 1.000 | 0.767 | native_similarity | final_rank_score | -22.6789 | -0.761561 | 18 | 10 | Pose |
| OHD_MAC_29 | T20 native IFP available |
T20 selection_import_t20 |
0.917 | 1.000 | 0.763 | native_similarity | final_rank_score | -11.7161 | -0.669263 | 13 | 9 | Pose |
| OHD_MAC_22 | T08 native IFP available |
T08 selection_import_t08 |
0.915 | 1.000 | 0.758 | native_similarity | final_rank_score | -27.2863 | -1.52566 | 19 | 12 | Pose |
| OHD_MAC_29 | T21 native IFP available |
T21 selection_import_t21 |
0.914 | 1.000 | 0.754 | native_similarity | final_rank_score | -24.7863 | -0.967822 | 17 | 11 | Pose |
| OHD_MAC_29 | T10 native IFP available |
T10 selection_import_t10 |
0.914 | 1.000 | 0.753 | native_similarity | final_rank_score | -20.9345 | -0.876724 | 17 | 16 | Pose |
| OHD_MAC_27 | T10 native IFP available |
T10 selection_import_t10 |
0.912 | 1.000 | 0.749 | native_similarity | final_rank_score | -18.7235 | -0.817688 | 14 | 12 | Pose |
| OHD_MAC_21 | T21 native IFP available |
T21 selection_import_t21 |
0.908 | 1.000 | 0.738 | native_similarity | final_rank_score | -19.7883 | -0.818089 | 18 | 13 | Pose |
| OHD_MAC_27 | T11 native IFP available |
T11 selection_import_t11 |
0.904 | 1.000 | 0.727 | native_similarity | final_rank_score | -23.483 | -0.768612 | 12 | 7 | Pose |
| OHD_MAC_2 | T11 native IFP available |
T11 selection_import_t11 |
0.904 | 1.000 | 0.725 | native_similarity | final_rank_score | -20.5428 | -0.677978 | 14 | 7 | Pose |
| OHD_MAC_28 | T07 native IFP available |
T07 selection_import_t07 |
0.901 | 1.000 | 0.717 | native_similarity | final_rank_score | -25.7491 | -1.01922 | 16 | 9 | Pose |
| OHD_MAC_28 | T04 native IFP available |
T04 selection_import_t04 |
0.901 | 1.000 | 0.716 | native_similarity | final_rank_score | -22.068 | -0.814647 | 14 | 9 | Pose |
| OHD_MAC_28 | T13 native IFP available |
T13 selection_import_t13 |
0.900 | 1.000 | 0.715 | native_similarity | final_rank_score | -25.427 | -0.967771 | 19 | 11 | Pose |
| OHD_MAC_26 | T13 native IFP available |
T13 selection_import_t13 |
0.892 | 1.000 | 0.691 | native_similarity | final_rank_score | -30.3559 | -0.935175 | 21 | 12 | Pose |
| OHD_MAC_26 | T17 native IFP available |
T17 selection_import_t17 |
0.889 | 1.000 | 0.682 | native_similarity | final_rank_score | -15.4321 | -0.635064 | 20 | 2 | Pose |
| OHD_MAC_26 | T12 native IFP available |
T12 selection_import_t12 |
0.882 | 1.000 | 0.663 | native_similarity | final_rank_score | -16.9373 | -0.763248 | 18 | 8 | Pose |
| OHD_MAC_23 | T13 native IFP available |
T13 selection_import_t13 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -27.8188 | -0.82953 | 20 | 7 | Pose |
| OHD_MAC_24 | T11 native IFP available |
T11 selection_import_t11 |
0.881 | 1.000 | 0.659 | native_similarity | final_rank_score | -18.6116 | -0.661665 | 16 | 4 | Pose |
| OHD_MAC_2 | T12 native IFP available |
T12 selection_import_t12 |
0.878 | 1.000 | 0.651 | native_similarity | final_rank_score | -23.1683 | -0.828 | 18 | 13 | Pose |
| OHD_MAC_28 | T17 native IFP available |
T17 selection_import_t17 |
0.876 | 1.000 | 0.645 | native_similarity | final_rank_score | -19.5416 | -0.806079 | 18 | 8 | Pose |
| OHD_MAC_27 | T13 native IFP available |
T13 selection_import_t13 |
0.874 | 1.000 | 0.639 | native_similarity | final_rank_score | -23.2069 | -1.00846 | 22 | 11 | Pose |
| OHD_MAC_28 | T22 native IFP available |
T22 selection_import_t22 |
0.870 | 1.000 | 0.629 | native_similarity | final_rank_score | -27.2232 | -1.02576 | 17 | 8 | Pose |
| OHD_MAC_21 | T14 native IFP available |
T14 selection_import_t14 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -15.7571 | -0.789359 | 16 | 9 | Pose |
| OHD_MAC_29 | T11 native IFP available |
T11 selection_import_t11 |
0.867 | 1.000 | 0.620 | native_similarity | final_rank_score | -19.2191 | -0.779319 | 20 | 9 | Pose |
| OHD_MAC_21 | T13 native IFP available |
T13 selection_import_t13 |
0.865 | 1.000 | 0.615 | native_similarity | final_rank_score | -24.4531 | -0.879574 | 20 | 11 | Pose |
| OHD_MAC_29 | T22 native IFP available |
T22 selection_import_t22 |
0.862 | 1.000 | 0.605 | native_similarity | final_rank_score | -25.758 | -0.993175 | 25 | 16 | Pose |
| OHD_MAC_26 | T03 native IFP available |
T03 selection_import_t03 |
0.859 | 1.000 | 0.598 | native_similarity | final_rank_score | -18.2633 | -0.748002 | 19 | 3 | Pose |
| OHD_MAC_26 | T02 native IFP available |
T02 selection_import_t02 |
0.858 | 1.000 | 0.595 | native_similarity | final_rank_score | -21.9922 | -0.827759 | 21 | 5 | Pose |
| OHD_MAC_20 | T01 native IFP available |
T01 selection_import_t01 |
0.855 | 1.000 | 0.584 | native_similarity | final_rank_score | -21.1112 | -0.741671 | 18 | 6 | Pose |
| OHD_MAC_20 | T13 native IFP available |
T13 selection_import_t13 |
0.853 | 1.000 | 0.580 | native_similarity | final_rank_score | -12.953 | -0.79185 | 24 | 13 | Pose |
| OHD_MAC_26 | T14 native IFP available |
T14 selection_import_t14 |
0.852 | 1.000 | 0.576 | native_similarity | final_rank_score | -21.8406 | -0.674411 | 20 | 6 | Pose |
| OHD_MAC_22 | T07 native IFP available |
T07 selection_import_t07 |
0.851 | 1.000 | 0.574 | native_similarity | final_rank_score | -30.1572 | -1.42734 | 19 | 8 | Pose |
| OHD_MAC_27 | T02 native IFP available |
T02 selection_import_t02 |
0.850 | 1.000 | 0.570 | native_similarity | final_rank_score | -22.4877 | -0.822642 | 20 | 6 | Pose |
| OHD_MAC_22 | T04 native IFP available |
T04 selection_import_t04 |
0.847 | 1.000 | 0.562 | native_similarity | final_rank_score | -14.0778 | -1.13162 | 12 | 5 | Pose |
| OHD_MAC_2 | T02 native IFP available |
T02 selection_import_t02 |
0.841 | 1.000 | 0.545 | native_similarity | final_rank_score | -22.0995 | -0.797566 | 20 | 2 | Pose |
| OHD_MAC_21 | T01 native IFP available |
T01 selection_import_t01 |
0.840 | 1.000 | 0.544 | native_similarity | final_rank_score | -24.8239 | -0.820386 | 18 | 6 | Pose |
| OHD_MAC_21 | T08 native IFP available |
T08 selection_import_t08 |
0.838 | 1.000 | 0.537 | native_similarity | final_rank_score | -31.2658 | -1.25769 | 19 | 9 | Pose |
| OHD_MAC_23 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.526 | native_similarity | final_rank_score | -24.2064 | -0.714945 | 20 | 1 | Pose |
| OHD_MAC_20 | T02 native IFP available |
T02 selection_import_t02 |
0.834 | 1.000 | 0.524 | native_similarity | final_rank_score | -22.5223 | -0.755206 | 18 | 6 | Pose |
| OHD_MAC_2 | T14 native IFP available |
T14 selection_import_t14 |
0.832 | 1.000 | 0.520 | native_similarity | final_rank_score | -14.6659 | -0.746716 | 15 | 8 | Pose |
| OHD_MAC_23 | T08 native IFP available |
T08 selection_import_t08 |
0.831 | 1.000 | 0.518 | native_similarity | final_rank_score | -27.8859 | -0.90515 | 16 | 7 | Pose |
| OHD_MAC_2 | T01 native IFP available |
T01 selection_import_t01 |
0.830 | 1.000 | 0.514 | native_similarity | final_rank_score | -17.411 | -0.774271 | 19 | 3 | Pose |
| OHD_MAC_23 | T03 native IFP available |
T03 selection_import_t03 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -14.0764 | -0.756766 | 17 | 6 | Pose |
| OHD_MAC_2 | T18 native IFP available |
T18 selection_import_t18 |
0.829 | 1.000 | 0.513 | native_similarity | final_rank_score | -15.1147 | -0.63276 | 15 | 7 | Pose |
| OHD_MAC_28 | T08 native IFP available |
T08 selection_import_t08 |
0.829 | 1.000 | 0.512 | native_similarity | final_rank_score | -32.5815 | -1.41134 | 17 | 8 | Pose |
| OHD_MAC_26 | T01 native IFP available |
T01 selection_import_t01 |
0.826 | 1.000 | 0.504 | native_similarity | final_rank_score | -26.5652 | -0.79391 | 18 | 6 | Pose |
| OHD_MAC_29 | T18 native IFP available |
T18 selection_import_t18 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -15.6973 | -0.765838 | 16 | 7 | Pose |
| OHD_MAC_2 | T04 native IFP available |
T04 selection_import_t04 |
0.824 | 1.000 | 0.498 | native_similarity | final_rank_score | -19.7712 | -0.675425 | 14 | 6 | Pose |
| OHD_MAC_24 | T02 native IFP available |
T02 selection_import_t02 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -19.7103 | -0.727675 | 19 | 2 | Pose |
| OHD_MAC_24 | T09 native IFP available |
T09 selection_import_t09 |
0.823 | 1.000 | 0.495 | native_similarity | final_rank_score | -19.8235 | -0.713014 | 19 | 3 | Pose |
| OHD_MAC_29 | T08 native IFP available |
T08 selection_import_t08 |
0.823 | 1.000 | 0.494 | native_similarity | final_rank_score | -29.3489 | -1.09103 | 14 | 9 | Pose |
| OHD_MAC_28 | T01 native IFP available |
T01 selection_import_t01 |
0.819 | 1.000 | 0.483 | native_similarity | final_rank_score | -25.7926 | -0.84915 | 16 | 7 | Pose |
| OHD_MAC_27 | T16 native IFP available |
T16 selection_import_t16 |
0.815 | 1.000 | 0.472 | native_similarity | final_rank_score | -21.3914 | -0.778811 | 16 | 2 | Pose |
| OHD_MAC_20 | T08 native IFP available |
T08 selection_import_t08 |
0.814 | 1.000 | 0.470 | native_similarity | final_rank_score | -24.7049 | -0.922124 | 17 | 10 | Pose |
| OHD_MAC_24 | T01 native IFP available |
T01 selection_import_t01 |
0.809 | 1.000 | 0.454 | native_similarity | final_rank_score | -21.7535 | -0.718143 | 17 | 4 | Pose |
| OHD_MAC_26 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -21.1595 | -0.639569 | 15 | 4 | Pose |
| OHD_MAC_23 | T18 native IFP available |
T18 selection_import_t18 |
0.809 | 1.000 | 0.453 | native_similarity | final_rank_score | -19.0034 | -0.574398 | 15 | 5 | Pose |
| OHD_MAC_25 | T08 native IFP available |
T08 selection_import_t08 |
0.807 | 1.000 | 0.450 | native_similarity | final_rank_score | -29.3096 | -0.990346 | 17 | 6 | Pose |
| OHD_MAC_24 | T16 native IFP available |
T16 selection_import_t16 |
0.804 | 1.000 | 0.440 | native_similarity | final_rank_score | -15.7703 | -0.70094 | 19 | 3 | Pose |
| OHD_MAC_29 | T16 native IFP available |
T16 selection_import_t16 |
0.803 | 1.000 | 0.437 | native_similarity | final_rank_score | -18.0424 | -0.748078 | 14 | 3 | Pose |
| OHD_MAC_28 | T09 native IFP available |
T09 selection_import_t09 |
0.802 | 1.000 | 0.433 | native_similarity | final_rank_score | -30.2311 | -1.02272 | 15 | 6 | Pose |
| OHD_MAC_2 | T16 native IFP available |
T16 selection_import_t16 |
0.801 | 1.000 | 0.432 | native_similarity | final_rank_score | -19.5496 | -0.661393 | 20 | 7 | Pose |
| OHD_MAC_2 | T07 native IFP available |
T07 selection_import_t07 |
0.796 | 1.000 | 0.418 | native_similarity | final_rank_score | -23.4871 | -0.946439 | 14 | 2 | Pose |
| OHD_MAC_25 | T16 native IFP available |
T16 selection_import_t16 |
0.795 | 1.000 | 0.414 | native_similarity | final_rank_score | -20.7044 | -0.723137 | 16 | 3 | Pose |
| OHD_MAC_29 | T01 native IFP available |
T01 selection_import_t01 |
0.787 | 1.000 | 0.393 | native_similarity | final_rank_score | -27.0132 | -0.970835 | 13 | 8 | Pose |
| OHD_MAC_26 | T16 native IFP available |
T16 selection_import_t16 |
0.786 | 1.000 | 0.389 | native_similarity | final_rank_score | -24.0446 | -0.680116 | 19 | 4 | Pose |
| OHD_MAC_29 | T03 native IFP available |
T03 selection_import_t03 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -21.9886 | -0.987747 | 18 | 6 | Pose |
| OHD_MAC_2 | T15 native IFP available |
T15 selection_import_t15 |
0.786 | 1.000 | 0.388 | native_similarity | final_rank_score | -26.031 | -0.689627 | 16 | 3 | Pose |
| OHD_MAC_28 | T18 native IFP available |
T18 selection_import_t18 |
0.785 | 1.000 | 0.385 | native_similarity | final_rank_score | -17.1971 | -0.743051 | 11 | 5 | Pose |
| OHD_MAC_27 | T09 native IFP available |
T09 selection_import_t09 |
0.782 | 1.000 | 0.376 | native_similarity | final_rank_score | -19.3017 | -0.885789 | 16 | 6 | Pose |
| OHD_MAC_26 | T19 native IFP available |
T19 selection_import_t19 |
0.774 | 1.000 | 0.353 | native_similarity | final_rank_score | -27.9993 | -0.895305 | 16 | 6 | Pose |
| OHD_MAC_23 | T01 native IFP available |
T01 selection_import_t01 |
0.772 | 1.000 | 0.349 | native_similarity | final_rank_score | -24.0472 | -0.740409 | 18 | 3 | Pose |
| OHD_MAC_29 | T09 native IFP available |
T09 selection_import_t09 |
0.767 | 1.000 | 0.333 | native_similarity | final_rank_score | -24.8622 | -0.834962 | 15 | 2 | Pose |
| OHD_MAC_29 | T15 native IFP available |
T15 selection_import_t15 |
0.763 | 1.000 | 0.324 | native_similarity | final_rank_score | -21.2887 | -0.829698 | 18 | 8 | Pose |
| OHD_MAC_28 | T20 native IFP available |
T20 selection_import_t20 |
0.762 | 1.000 | 0.321 | native_similarity | final_rank_score | -19.2302 | -0.687097 | 12 | 5 | Pose |
| OHD_MAC_21 | T16 native IFP available |
T16 selection_import_t16 |
0.760 | 1.000 | 0.315 | native_similarity | final_rank_score | -19.359 | -0.741551 | 15 | 7 | Pose |
| OHD_MAC_21 | T17 native IFP available |
T17 selection_import_t17 |
0.748 | 1.000 | 0.279 | native_similarity | final_rank_score | -19.9991 | -0.839228 | 22 | 7 | Pose |
| OHD_MAC_28 | T19 native IFP available |
T19 selection_import_t19 |
0.745 | 1.000 | 0.272 | native_similarity | final_rank_score | -21.255 | -1.03294 | 22 | 7 | Pose |
| OHD_MAC_21 | T09 native IFP available |
T09 selection_import_t09 |
0.742 | 1.000 | 0.262 | native_similarity | final_rank_score | -14.7208 | -0.798467 | 15 | 4 | Pose |
| OHD_MAC_29 | T19 native IFP available |
T19 selection_import_t19 |
0.724 | 1.000 | 0.211 | native_similarity | final_rank_score | -28.6066 | -1.06815 | 21 | 10 | Pose |